Project name: 32e

Status: done

Started: 2026-05-10 14:36:46
Chain sequence(s) A: SAVIENAKSILAQAQAALEAEKDSTDPDVINILQLLDIEAAFLQKLLDLSEDYENPPSSLLETITLASNRIQSLLDQLAA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b450f2e96908cc/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)
Show buried residues
Minimal score value
-3.4133
Maximal score value
1.3959
Average score
-1.2624
Total score value
-100.9887
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 S A -0.6956
2 A A -0.7234
3 V A -0.5531
4 I A -0.9928
5 E A -2.4811
6 N A -2.1482
7 A A 0.0000
8 K A -2.0613
9 S A -1.5512
10 I A -1.5104
11 L A -1.3158
12 A A -1.1189
13 Q A -1.7160
14 A A 0.0000
15 Q A -2.0187
16 A A -1.6679
17 A A -1.6673
18 L A -2.4877
19 E A -3.1418
20 A A -2.0850
21 E A -2.5154
22 K A -3.4133
23 D A -3.1479
24 S A -2.0176
25 T A -1.5188
26 D A -2.1070
27 P A -1.6227
28 D A -2.3335
29 V A -1.5129
30 I A -1.2796
31 N A -1.7006
32 I A -0.8997
33 L A 0.0000
34 Q A -1.0918
35 L A 0.1106
36 L A 0.0000
37 D A -0.6060
38 I A 1.3959
39 E A 0.0000
40 A A 0.0000
41 A A -0.0749
42 F A 0.0598
43 L A 0.0000
44 Q A -1.8445
45 K A -2.3679
46 L A 0.0000
47 L A 0.0000
48 D A -3.1762
49 L A -1.8456
50 S A 0.0000
51 E A -3.3045
52 D A -3.0080
53 Y A -1.9292
54 E A -2.8233
55 N A -2.4071
56 P A -1.4257
57 P A -0.8887
58 S A -0.9544
59 S A -0.8708
60 L A 0.0000
61 L A -0.5344
62 E A -1.3710
63 T A -0.4451
64 I A 0.0000
65 T A -0.4204
66 L A 0.2925
67 A A 0.0000
68 S A -1.0297
69 N A -1.6029
70 R A -1.7018
71 I A 0.0000
72 Q A -2.3713
73 S A -2.1296
74 L A -1.3874
75 L A 0.0000
76 D A -2.6073
77 Q A -2.1182
78 L A -1.0222
79 A A -0.7721
80 A A -0.7103
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3417 3.6995 View CSV PDB
4.5 -0.4726 3.6297 View CSV PDB
5.0 -0.6515 3.5148 View CSV PDB
5.5 -0.8535 3.3688 View CSV PDB
6.0 -1.0507 3.209 View CSV PDB
6.5 -1.2199 3.0441 View CSV PDB
7.0 -1.348 2.8777 View CSV PDB
7.5 -1.4393 2.7111 View CSV PDB
8.0 -1.5064 2.5455 View CSV PDB
8.5 -1.5558 2.3834 View CSV PDB
9.0 -1.5842 2.2315 View CSV PDB